CID 489466

[4-[4-(tert-butylamino)pyridazin-3-yl]piperazin-1-yl]-(5-hydroxy-1h-indol-2-yl)methanone

Structural Information

Molecular Formula
C21H26N6O2
SMILES
CC(C)(C)NC1=C(N=NC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)O
InChI
InChI=1S/C21H26N6O2/c1-21(2,3)24-17-6-7-22-25-19(17)26-8-10-27(11-9-26)20(29)18-13-14-12-15(28)4-5-16(14)23-18/h4-7,12-13,23,28H,8-11H2,1-3H3,(H,22,24)
InChIKey
MXRFVTBPRCACAD-UHFFFAOYSA-N
Compound name
[4-[4-(tert-butylamino)pyridazin-3-yl]piperazin-1-yl]-(5-hydroxy-1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.21173 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.21901 198.2
[M+Na]+ 417.20095 204.1
[M-H]- 393.20445 200.1
[M+NH4]+ 412.24555 203.4
[M+K]+ 433.17489 197.0
[M+H-H2O]+ 377.20899 187.0
[M+HCOO]- 439.20993 208.2
[M+CH3COO]- 453.22558 204.4
[M+Na-2H]- 415.18640 200.1
[M]+ 394.21118 194.5
[M]- 394.21228 194.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.